Bases: moleculekit.projections.projection.Projection
Calculates the RMSD of a set of trajectories to a reference structure
refmol (Molecule
object) – The reference Molecule to which we want to calculate the RMSD.
trajrmsdstr (str) – Atom selection string for the trajectories from which to calculate the RMSD. See more here
trajalnstr (str, optional) – Atom selection string for the trajectories from which to align to the reference structure. If None, it defaults to the same as trajrmsdstr. See more here
refrmsdstr (str, optional) – Atom selection string for the reference structure from which to calculate the RMSD. If None, it defaults to trajrmsdstr. See more here
refalnstr (str, optional) – Atom selection string for the reference structure from which to align to the trajectories. If None, it defaults to trajalnstr. See more here
centerstr (str, optional) – Atom selection string around which to center the wrapping of the trajectories. See more here
pbc (bool, optional) – Enable or disable simulation wrapping.
Returns the description of each projected dimension.
mol (Molecule
object) – A Molecule object which will be used to calculate the descriptions of the projected dimensions.
map – A DataFrame containing the descriptions of each dimension
DataFrame
object